(4S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-4-(naphthalen-2-ylsulfanylmethyl)-5-oxopentanoic acid

C20H25NO4S — CID 67898122

IUPAC(4S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-4-(naphthalen-2-ylsulfanylmethyl)-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)[C@@H](CSc1ccc2ccccc2c1)CC(N)C(=O)O
InChIInChI=1S/C20H25NO4S/c1-20(2,3)25-19(24)15(11-17(21)18(22)23)12-26-16-9-8-13-6-4-5-7-14(13)10-16/h4-10,15,17H,11-12,21H2,1-3H3,(H,22,23)/t15-,17?/m1/s1
InChIKeyPXKDLRTVRIEDAW-LDCVWXEPSA-N
MW375.49 g/mol
LogP3.69
Rot. Bonds7

About (4S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-4-(naphthalen-2-ylsulfanylmethyl)-5-oxopentanoic acid

(4S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-4-(naphthalen-2-ylsulfanylmethyl)-5-oxopentanoic acid (PubChem CID 67898122) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is (4S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-4-(naphthalen-2-ylsulfanylmethyl)-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-4-(naphthalen-2-ylsulfanylmethyl)-5-oxopentanoic acid
PubChem CID67898122
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Name(4S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-4-(naphthalen-2-ylsulfanylmethyl)-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)[C@@H](CSc1ccc2ccccc2c1)CC(N)C(=O)O
InChIInChI=1S/C20H25NO4S/c1-20(2,3)25-19(24)15(11-17(21)18(22)23)12-26-16-9-8-13-6-4-5-7-14(13)10-16/h4-10,15,17H,11-12,21H2,1-3H3,(H,22,23)/t15-,17?/m1/s1
InChIKeyPXKDLRTVRIEDAW-LDCVWXEPSA-N
XLogP3.69
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-4-(naphthalen-2-ylsulfanylmethyl)-5-oxopentanoic acid with MolForge

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Related Compounds

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylsulfanylpropanoic acid
CID 54317940
2-amino-4-[(2-methylpropan-2-yl)oxy]-3-naphthalen-2-yl-4-oxobutanoic acid
CID 57376493
2-methyl-3-naphthalen-2-ylsulfanylpropanoic acid
CID 43538170
(2S)-2-amino-4-naphthalen-2-ylsulfanylpentanedioic acid
CID 54439780
(2R)-2-amino-3-phenylsulfanylpropanoic acid;hydrochloride
CID 13192756
2-amino-3-(2-naphthalen-2-yloxyethylsulfanyl)propanoic acid
CID 43427140
2-amino-3-naphthalen-2-ylsulfanylpropan-1-ol
CID 64807456
2-amino-3-(3,4-dimethoxyphenyl)sulfanylpropanoic acid
CID 117034715
1,3-bis(naphthalen-2-ylsulfanyl)propan-2-ol
CID 70684265
(2R,3R)-1,4-bis(naphthalen-2-ylsulfanyl)butane-2,3-diol
CID 101186685
(3S)-4-naphthalen-2-ylsulfanyl-3-phenylbutanoic acid
CID 124637826
methyl 3-phenylsulfanyl-2-(phenylsulfanylmethyl)propanoate
CID 13347330

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-4-(naphthalen-2-ylsulfanylmethyl)-5-oxopentanoic acid?
The IUPAC name of (4S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-4-(naphthalen-2-ylsulfanylmethyl)-5-oxopentanoic acid (CID 67898122) is (4S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-4-(naphthalen-2-ylsulfanylmethyl)-5-oxopentanoic acid.
What is the SMILES notation for (4S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-4-(naphthalen-2-ylsulfanylmethyl)-5-oxopentanoic acid?
The canonical SMILES for (4S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-4-(naphthalen-2-ylsulfanylmethyl)-5-oxopentanoic acid is CC(C)(C)OC(=O)[C@@H](CSc1ccc2ccccc2c1)CC(N)C(=O)O.
What is the InChIKey of (4S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-4-(naphthalen-2-ylsulfanylmethyl)-5-oxopentanoic acid?
The InChIKey is PXKDLRTVRIEDAW-LDCVWXEPSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-20(2,3)25-19(24)15(11-17(21)18(22)23)12-26-16-9-8-13-6-4-5-7-14(13)10-16/h4-10,15,17H,11-12,21H2,1-3H3,(H,22,23)/t15-,17?/m1/s1.
What are the key properties of (4S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-4-(naphthalen-2-ylsulfanylmethyl)-5-oxopentanoic acid?
(4S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-4-(naphthalen-2-ylsulfanylmethyl)-5-oxopentanoic acid has a molecular weight of 375.49 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-4-(naphthalen-2-ylsulfanylmethyl)-5-oxopentanoic acid is sourced from PubChem (CID 67898122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).